(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

C25H29ClF3N9O — CID 178109666

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 178109666) has the molecular formula C25H29ClF3N9O and a molecular weight of 564.02 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
• PubChem CID: 178109666
• Molecular Formula: C25H29ClF3N9O
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.21
• IUPAC Name: (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
• SMILES: C[C@H]1CN(c2ccc(NC(=O)[C@H](CC3CC3)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1
• InChI: InChI=1S/C25H29ClF3N9O/c1-13-12-37(9-8-30-13)16-6-7-18(17(11-16)23-32-35-36-33-23)31-24(39)19(10-14-2-3-14)38-21(15-4-5-15)20(26)22(34-38)25(27,28)29/h6-7,11,13-15,19,30H,2-5,8-10,12H2,1H3,(H,31,39)(H,32,33,35,36)/t13-,19-/m0/s1
• InChIKey: KBDDZQNPFYQFSX-DJJJIMSYSA-N
• XLogP: 4.39
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?

The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (CID 178109666) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is C[C@H]1CN(c2ccc(NC(=O)[C@H](CC3CC3)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)CCN1.

What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?

The InChIKey is KBDDZQNPFYQFSX-DJJJIMSYSA-N. The full InChI is InChI=1S/C25H29ClF3N9O/c1-13-12-37(9-8-30-13)16-6-7-18(17(11-16)23-32-35-36-33-23)31-24(39)19(10-14-2-3-14)38-21(15-4-5-15)20(26)22(34-38)25(27,28)29/h6-7,11,13-15,19,30H,2-5,8-10,12H2,1H3,(H,31,39)(H,32,33,35,36)/t13-,19-/m0/s1.

What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 564.02 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-cyclopropyl-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 178109666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).